Fig. 7. (a) Dihedral angle distributions from the MD trajectory compared with the results from the previous work full optimizations (black sticks)25 and from the present work constrained optimizations (colored sticks). We reported the distribution from the whole MD (18 000 frames) as a black dashed line and the one from the 50 frames selected for QM calculations as a colored line. (b) Blue-shift of the excitation energy along a relaxed scan of the LL–LH2 βBChl acetyl dihedral. The vertical sticks show the dihedral angles of the crystal structures: αBChls yellow, βBChls red, HL–LH2 dashed line, LL–LH2 solid line.
